Information card for entry 4035951

Structure parameters

• Common name: Me+O-NHC
• Chemical name: Me+O-NHC
• Formula: C102 H24 Lu3 N3 O S2
• Calculated formula: C102 H24 Lu2.9999 N3 O S2
• SMILES: [Lu]N([Lu])[Lu].O1C2(c3c4c5c6c1c1c7c8c2c2c9c3c3c4c4c%10c5c5c%11c6c1c1c6c7c7c%12c8c2c2c8c9c9c3c3c4c4c%13c%10c5c5c%10c%11c1c1c%11c6c7c6c7c%12c2c2c%12c8c9c8c3c4c3c4c%13c5c5c(c%101)c1c9c(c(c%10c(c3c8c%12%10)c9c45)c72)c6c%111)c1[n+](c2c(cc(C)cc2C)C)ccn1c1c(C)cc(C)cc1C.S=C=S
• Title of publication: Reactions between N-Heterocyclic Carbene and Lutetium-Metallofullerenes: High Regioselectivity Directed by Electronic Effect in Addition to Steric Hindrance.
• Authors of publication: Shen, Wangqiang; Yang, Le; Wu, Yongbo; Bao, Lipiao; Li, Ying; Jin, Peng; Fang, Hongyun; Xie, Yunpeng; Lu, Xing
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 2
• Pages of publication: 606 - 612
• a: 25.423 ± 0.003 Å
• b: 15.6051 ± 0.0015 Å
• c: 28.953 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11486 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0916
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.1647
• Weighted residual factors for all reflections included in the refinement: 0.1716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No